[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
Internal ID | a6dd958b-997e-4bee-8109-8542fd901dcf |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate |
SMILES (Canonical) | CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O |
InChI | InChI=1S/C38H52O23/c1-14-12-54-37(9-18(14)55-31(49)15-5-3-2-4-6-15)36(51)38(52)21(42)7-16(8-22(38)61-37)32(50)60-35-30(27(47)25(45)20(11-40)57-35)59-34-29(26(46)24(44)19(10-39)56-34)58-33-28(48)23(43)17(41)13-53-33/h2-6,14,16-30,33-35,39-48,52H,7-13H2,1H3/t14-,16+,17+,18+,19-,20-,21+,22-,23+,24-,25-,26+,27+,28-,29-,30-,33+,34+,35+,37+,38-/m1/s1 |
InChI Key | HCXKFKSCJVCPEU-AMNRWNFGSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C38H52O23 |
Molecular Weight | 876.80 g/mol |
Exact Mass | 876.28993790 g/mol |
Topological Polar Surface Area (TPSA) | 357.00 Ų |
XlogP | -4.20 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.38% | 91.49% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.29% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.34% | 94.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.25% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.08% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.55% | 94.08% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.27% | 95.50% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.63% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.42% | 94.62% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.25% | 83.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.15% | 96.00% |
CHEMBL5028 | O14672 | ADAM10 | 84.18% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.12% | 91.19% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.10% | 100.00% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.07% | 94.97% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.52% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Phyllanthus emblica |
PubChem | 10795738 |
LOTUS | LTS0124023 |
wikiData | Q105026035 |